Evaluation of stability of hydrogen in alloys using energy density formalism

Kazutoshi Miwa; Tatsuo Noritake; Shin-ichi Towata

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Evaluation of stability of hydrogen in alloys using energy density formalism

机译：用能量密度形式论评估合金中氢的稳定性

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We apply the energy density formalism with density functional theory for hydrogen storage alloys, which provides the decomposition of the total energy of a system into the contributions of constituent atoms. Since hydrogen atomic energies in an alloy can be obtained from a single total-energy calculation, the stabilities of individual hydrogen atoms are efficiently evaluated. For (Ti_(10)V_(11)Cr_(11))H_(64), it is found that hydrogen atomic energies are correlated well with the stabilities determined by conventional total-energy difference calculations. The substitution effect is also investigated for VH_2. The energy density calculation reproduces the results of the conventional approach.

机译：我们将能量密度形式论与密度泛函理论一起应用于储氢合金，该理论将系统的总能量分解为组成原子的贡献。由于可以通过一次总能量计算获得合金中的氢原子能，因此可以有效地评估单个氢原子的稳定性。对于（Ti_（10）V_（11）Cr_（11））H_（64），发现氢原子能与常规总能差计算确定的稳定性很好地相关。还研究了VH_2的取代作用。能量密度计算重现了常规方法的结果。

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《Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics》 |2013年第1期|共2页
作者
Kazutoshi Miwa; Tatsuo Noritake; Shin-ichi Towata;
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正文语种 eng
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Transition metal hydrides; Thermodynamical properties; Computer simulation;

机译：过渡金属氢化物热力学性质计算机模拟;

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1. Evaluation of stability of hydrogen in alloys using energy density formalism [J] . Kazutoshi Miwa, Tatsuo Noritake, Shin-ichi Towata Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics . 2013,第Suppla1期

机译：用能量密度形式论评估合金中氢的稳定性
2. Orbital-free density functional theory study of amorphous Li-Si alloys and introduction of a simple density decomposition formalism [J] . Xia Junchao, Carter Emily A. Modelling and simulation in materials science and engineering . 2016,第3期

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Evaluation of stability of hydrogen in alloys using energy density formalism

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